2-formyl-3-methoxy-5-nitrobenzoic acid

C9H7NO6 — CID 171023213

IUPAC2-formyl-3-methoxy-5-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])cc(C(=O)O)c1C=O
InChIInChI=1S/C9H7NO6/c1-16-8-3-5(10(14)15)2-6(9(12)13)7(8)4-11/h2-4H,1H3,(H,12,13)
InChIKeyPWGGZFOGEUFYBR-UHFFFAOYSA-N
MW225.16 g/mol
LogP1.11
Rot. Bonds4

About 2-formyl-3-methoxy-5-nitrobenzoic acid

2-formyl-3-methoxy-5-nitrobenzoic acid (PubChem CID 171023213) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-formyl-3-methoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-formyl-3-methoxy-5-nitrobenzoic acid
PubChem CID171023213
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-formyl-3-methoxy-5-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])cc(C(=O)O)c1C=O
InChIInChI=1S/C9H7NO6/c1-16-8-3-5(10(14)15)2-6(9(12)13)7(8)4-11/h2-4H,1H3,(H,12,13)
InChIKeyPWGGZFOGEUFYBR-UHFFFAOYSA-N
XLogP1.11
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
3-formyl-2-hydroxy-5-nitrobenzoic acid
CID 23423382
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxy-5-nitrobenzoic acid?
The IUPAC name of 2-formyl-3-methoxy-5-nitrobenzoic acid (CID 171023213) is 2-formyl-3-methoxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-formyl-3-methoxy-5-nitrobenzoic acid?
The canonical SMILES for 2-formyl-3-methoxy-5-nitrobenzoic acid is COc1cc([N+](=O)[O-])cc(C(=O)O)c1C=O.
What is the InChIKey of 2-formyl-3-methoxy-5-nitrobenzoic acid?
The InChIKey is PWGGZFOGEUFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c1-16-8-3-5(10(14)15)2-6(9(12)13)7(8)4-11/h2-4H,1H3,(H,12,13).
What are the key properties of 2-formyl-3-methoxy-5-nitrobenzoic acid?
2-formyl-3-methoxy-5-nitrobenzoic acid has a molecular weight of 225.16 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxy-5-nitrobenzoic acid is sourced from PubChem (CID 171023213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).